Verbascosaponin
Internal ID | 5ab2442e-7540-4fcf-8ae1-c4ad5fda6971 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[[(4S,5R,8R,9R,10S,13S,14R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C=CC89C7(CCC1(C8CC(CC1)(C)C)CO9)C)C)C)C)O)CO)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@@H](C([C@@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7([C@@H]6C=CC89[C@]7(CCC1([C@H]8CC(CC1)(C)C)CO9)C)C)C)C)O)CO)O)O)O |
InChI | InChI=1S/C54H88O21/c1-24-32(58)35(61)38(64)44(68-24)73-41-27(21-56)71-46(40(66)37(41)63)74-42-33(59)25(2)69-47(43(42)75-45-39(65)36(62)34(60)26(20-55)70-45)72-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54-30-19-48(3,4)15-17-53(30,23-67-54)18-16-52(51,54)8/h10,14,24-47,55-66H,9,11-13,15-23H2,1-8H3/t24-,25+,26-,27+,28+,29+,30+,31-,32-,33+,34?,35+,36+,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53?,54?/m0/s1 |
InChI Key | FFKHYLGULXFXII-PYSZZYHCSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C54H88O21 |
Molecular Weight | 1073.30 g/mol |
Exact Mass | 1072.58180981 g/mol |
Topological Polar Surface Area (TPSA) | 326.00 Ų |
XlogP | 0.30 |
74163-66-9 |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.66% | 97.36% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.01% | 95.93% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.10% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.65% | 86.33% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.42% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.33% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.17% | 92.78% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.93% | 95.92% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.74% | 91.07% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.72% | 93.04% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.71% | 94.75% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.49% | 94.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.02% | 92.94% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.50% | 97.25% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.04% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Scrophularia auriculata |
Verbascum phlomoides |
Verbascum thapsus |
PubChem | 188264 |
LOTUS | LTS0103757 |
wikiData | Q104994502 |